S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate

C24H33FO3S2 — CID 164525113

IUPACS-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate
SMILESCC(C)CCC(C)(C)C(=O)SCCCCCCOc1cc2cc(F)ccc2oc1=S
InChIInChI=1S/C24H33FO3S2/c1-17(2)11-12-24(3,4)23(26)30-14-8-6-5-7-13-27-21-16-18-15-19(25)9-10-20(18)28-22(21)29/h9-10,15-17H,5-8,11-14H2,1-4H3
InChIKeyKDZVOTKRVODOQZ-UHFFFAOYSA-N
MW452.66 g/mol
LogP7.96
Rot. Bonds12

About S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate

S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate (PubChem CID 164525113) has the molecular formula C24H33FO3S2 and a molecular weight of 452.66 g/mol. Its IUPAC name is S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate.

Molecular Properties

Compound NameS-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate
PubChem CID164525113
Molecular FormulaC24H33FO3S2
Molecular Weight452.66 g/mol
Exact Mass452.19
IUPAC NameS-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate
SMILESCC(C)CCC(C)(C)C(=O)SCCCCCCOc1cc2cc(F)ccc2oc1=S
InChIInChI=1S/C24H33FO3S2/c1-17(2)11-12-24(3,4)23(26)30-14-8-6-5-7-13-27-21-16-18-15-19(25)9-10-20(18)28-22(21)29/h9-10,15-17H,5-8,11-14H2,1-4H3
InChIKeyKDZVOTKRVODOQZ-UHFFFAOYSA-N
XLogP7.96
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(Dodecylthio)ethoxy]phenyl]-1,1,1-trifluoro-2-butanone
CID 18319142
S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate
CID 164525093
2-[2-[2-(8-Fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2,2,3,5-tetramethylhexanoate
CID 164525099
S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane
CID 164525126
6-(7-Fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate
CID 164525145
2-[2-[2-(8-Fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate
CID 164525172
6-(6-Fluoro-2-oxochromen-4-yl)sulfanylhexyl 2,2-dimethylpropanoate
CID 164525262
S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate
CID 164525298
S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate
CID 164525308
6-(6-Fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate
CID 164525323
S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] prop-2-enethioate
CID 164525482
S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2-methylbutanethioate
CID 164525496

Frequently Asked Questions

What is the IUPAC name of S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate?
The IUPAC name of S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate (CID 164525113) is S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate.
What is the SMILES notation for S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate?
The canonical SMILES for S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate is CC(C)CCC(C)(C)C(=O)SCCCCCCOc1cc2cc(F)ccc2oc1=S.
What is the InChIKey of S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate?
The InChIKey is KDZVOTKRVODOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO3S2/c1-17(2)11-12-24(3,4)23(26)30-14-8-6-5-7-13-27-21-16-18-15-19(25)9-10-20(18)28-22(21)29/h9-10,15-17H,5-8,11-14H2,1-4H3.
What are the key properties of S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate?
S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate has a molecular weight of 452.66 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate is sourced from PubChem (CID 164525113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).